6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid

C13H14N2O3 — CID 3848929

IUPAC6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIInChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyGHEBCEHFQAHKRP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.45
Rot. Bonds2

About 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid

6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 3848929) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
PubChem CID3848929
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O
InChIInChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyGHEBCEHFQAHKRP-UHFFFAOYSA-N
XLogP1.45
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid (CID 3848929) is 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid is COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O.
What is the InChIKey of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is GHEBCEHFQAHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid?
6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 3848929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).